A unified density-functional treatment of dynamical, nondynamical, and dispersion correlations

AD Becke, ER Johnson - The Journal of chemical physics, 2007 - pubs.aip.org
In previous work we have introduced exact-exchange-based density-functional models of
dynamical, nondynamical, and dispersion correlations. We have not yet, however, been able
to combine these models into a single energy functional. The problem is that interaction
curves in van der Waals complexes are too repulsive. A simple solution is proposed in the
present work resulting in an exact-exchange-based energy functional for all chemical
interactions, from the weakest (dispersion) to the strongest (molecular bonds).

A unified density-functional treatment of dynamical, nondynamical, and dispersion correlations. II. Thermochemical and kinetic benchmarks

ER Johnson, AD Becke - The Journal of chemical physics, 2008 - pubs.aip.org
In a previous work [J. Chem. Phys. 127, 124108 (2007)] we introduced an exact-exchange-
based density-functional methodology incorporating dynamical, nondynamical, and
dispersion correlations, called DF07. In this work, the performance of the DF07 method is
assessed on a variety of thermochemical and kinetic benchmark data including ionization
potentials, electron affinities, proton affinities, isomerization energies, bond dissociation
enthalpies, and barrier heights of radical reactions. DF07 gives uniform accuracy over all our …
以上显示的是最相近的搜索结果。 查看全部搜索结果